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TmAl3Cu

Alexandria ALEX

Alex-ID: agm005807429 · Space group: I4mm (#107)

Basic Information

Formula
TmAl3Cu
Alex-ID
agm005807429
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
90.07
ų
Cell a
4.0738
Å
Cell b
4.0727
Å
Cell c
6.1489
Å
α angle
70.60
°
β angle
70.61
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl3Cu
Tm
1.00 · 20.0%
Al
3.00 · 60.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.3918
eV/atom
Corrected total energy
-21.8271
eV
Raw total energy
-21.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

TmAl7Cu5 TmAl2

Computed at

2023-07-07 12:48:08.637083

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807429).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005807429
data_agm005807429
_cell_length_a     4.07377
_cell_length_b     4.07275
_cell_length_c     6.14891
_cell_angle_alpha  70.59893
_cell_angle_beta   70.60811
_cell_angle_gamma  89.96674
_cell_volume       90.07467
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.40068 0.20441 0.90461 1.00000
  Al1 Al 0.64393 0.94735 0.41734 1.00000
  Al2 Al 0.14374 0.44732 0.41725 1.00000
  Al3 Al 0.80218 0.60598 0.10112 1.00000
  Cu1 Cu 0.01724 0.82012 0.67082 1.00000
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